N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methoxyphenyl)acetamide

C21H24N6O3S2 — CID 86719123

IUPACN-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(C)=O)s4)C3)s2)c1
InChIInChI=1S/C21H24N6O3S2/c1-12(28)22-20-26-24-18(31-20)14-6-4-7-15(11-14)19-25-27-21(32-19)23-17(29)10-13-5-3-8-16(9-13)30-2/h3,5,8-9,14-15H,4,6-7,10-11H2,1-2H3,(H,22,26,28)(H,23,27,29)/t14-,15-/m0/s1
InChIKeySMUHLZIKUSKZID-GJZGRUSLSA-N
MW472.60 g/mol
LogP3.98
Rot. Bonds7

About N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methoxyphenyl)acetamide

N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methoxyphenyl)acetamide (PubChem CID 86719123) has the molecular formula C21H24N6O3S2 and a molecular weight of 472.60 g/mol. Its IUPAC name is N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methoxyphenyl)acetamide
PubChem CID86719123
Molecular FormulaC21H24N6O3S2
Molecular Weight472.60 g/mol
Exact Mass472.14
IUPAC NameN-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(C)=O)s4)C3)s2)c1
InChIInChI=1S/C21H24N6O3S2/c1-12(28)22-20-26-24-18(31-20)14-6-4-7-15(11-14)19-25-27-21(32-19)23-17(29)10-13-5-3-8-16(9-13)30-2/h3,5,8-9,14-15H,4,6-7,10-11H2,1-2H3,(H,22,26,28)(H,23,27,29)/t14-,15-/m0/s1
InChIKeySMUHLZIKUSKZID-GJZGRUSLSA-N
XLogP3.98
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methoxyphenyl)acetamide with MolForge

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Related Compounds

2-phenyl-N-[5-[(3S)-3-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 162572561
2-(3-chlorophenyl)-N-[5-[3-[5-[[2-(3-chlorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 123847431
2-(3-methoxyphenyl)-N-[2-[3-[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide
CID 123907775
2-(2-fluoro-5-methoxyphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(2-fluoro-5-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90163388
N-[6-[3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 175828441
2-[3-(aminomethyl)phenyl]-N-[5-[3-[5-[[2-[3-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 123890028
2-(4-fluoro-3-methoxyphenyl)-N-[5-[(1R,3R)-3-[5-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90163263
2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90165642
2-(3-aminophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 118444061
N-[5-[3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 123932745
2-(3-piperidin-4-ylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-piperidin-4-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90163405
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 22195002

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methoxyphenyl)acetamide?
The IUPAC name of N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methoxyphenyl)acetamide (CID 86719123) is N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methoxyphenyl)acetamide.
What is the SMILES notation for N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methoxyphenyl)acetamide?
The canonical SMILES for N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methoxyphenyl)acetamide is COc1cccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(C)=O)s4)C3)s2)c1.
What is the InChIKey of N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methoxyphenyl)acetamide?
The InChIKey is SMUHLZIKUSKZID-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H24N6O3S2/c1-12(28)22-20-26-24-18(31-20)14-6-4-7-15(11-14)19-25-27-21(32-19)23-17(29)10-13-5-3-8-16(9-13)30-2/h3,5,8-9,14-15H,4,6-7,10-11H2,1-2H3,(H,22,26,28)(H,23,27,29)/t14-,15-/m0/s1.
What are the key properties of N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methoxyphenyl)acetamide?
N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methoxyphenyl)acetamide has a molecular weight of 472.60 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 86719123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).